N-cyclopentyl-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 196248
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H23NO4/c1-12-11-25-18-10-19-17(9-16(12)18)13(2)15(21(24)26-19)7-8-20(23)22-14-5-3-4-6-14/h9-11,14H,3-8H2,1-2H3,(H,22,23)
• InChIKey: ZEXCKAGHXFVLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-cyclopentyl-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164252158
• PubChem CID: 1800406

理论计算性质

• Acid pKa: 15.082607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4911773
• LogD (pH = 7.4): 3.4911804
• Log P: 3.4911804
• 摩尔折射率: 98.0695 cm^3
• 极化性: 38.887955 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds